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Summary Geometry Related PDB entries

463

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C1	N	sing	1.35Å	1.36Å
C1	O	doub	1.21Å	1.23Å
N	C2	sing	1.40Å	1.42Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	C8	sing	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C8	C6	doub	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C7	N1	sing	1.47Å	1.46Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N1	H3	sing	1.01Å	1.00Å
N1	H4	sing	1.01Å	1.00Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
N	H12	sing	0.97Å	1.00Å
C3	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	114.9°	120.0°
C	C1	O	121.9°	120.0°
C1	C	H9	109.5°	109.5°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.5°
N	C1	O	123.1°	120.0°
C1	N	C2	129.1°	120.0°
C1	N	H12	115.4°	120.0°
N	C2	C3	122.5°	120.1°
N	C2	C8	117.7°	120.1°
C2	N	H12	115.5°	120.0°
C3	C2	C8	119.7°	119.8°
C2	C3	C4	119.5°	119.9°
C2	C3	H13	120.3°	120.0°
C2	C8	C6	121.1°	120.0°
C2	C8	H8	119.4°	120.1°
C3	C4	C5	120.3°	120.1°
C3	C4	H1	119.8°	120.0°
C4	C3	H13	120.3°	120.1°
C8	C6	C5	118.4°	120.0°
C8	C6	C7	120.6°	120.0°
C6	C8	H8	119.4°	120.0°
C4	C5	C6	120.9°	120.2°
C5	C4	H1	119.8°	120.0°
C4	C5	H2	119.5°	120.0°
C5	C6	C7	121.0°	119.9°
C6	C5	H2	119.5°	119.9°
C6	C7	N1	108.2°	109.5°
C6	C7	H6	109.8°	109.4°
C6	C7	H7	109.8°	109.5°
C7	N1	H3	109.5°	111.0°
C7	N1	H4	109.4°	111.0°
N1	C7	H6	109.8°	109.4°
N1	C7	H7	109.8°	109.5°
H3	N1	H4	109.5°	110.9°
H6	C7	H7	109.5°	109.5°
H9	C	H10	109.5°	109.5°
H9	C	H11	109.4°	109.5°
H10	C	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	O	179.2°	180.0°
C	C1	N	C2	175.1°	174.7°
C1	C	H9	H10	120.0°	120.0°
C1	C	H9	H11	120.0°	120.0°
C1	C	H10	H11	120.0°	120.0°
C	C1	N	H12	4.9°	5.3°
C1	N	C2	H12	180.0°	180.0°
C1	N	C2	C3	10.4°	146.9°
C1	N	C2	C8	171.1°	33.7°
N	C1	C	H9	179.3°	0.0°
N	C1	C	H10	59.2°	120.0°
N	C1	C	H11	60.7°	120.0°
O	C1	N	C2	4.2°	5.3°
O	C1	C	H9	0.0°	180.0°
O	C1	C	H10	120.0°	60.0°
O	C1	C	H11	120.0°	60.0°
O	C1	N	H12	175.8°	174.7°
N	C2	C3	C8	178.5°	179.4°
N	C2	C3	C4	177.9°	180.0°
N	C2	C8	C6	178.0°	179.7°
N	C2	C8	H8	2.0°	0.3°
N	C2	C3	H13	2.1°	0.0°
C2	C3	C4	H13	180.0°	180.0°
C3	C2	C8	C6	0.6°	0.3°
C2	C3	C4	C5	0.2°	0.6°
C2	C3	C4	H1	179.8°	179.8°
C3	C2	C8	H8	179.4°	179.8°
C3	C2	N	H12	169.6°	33.1°
C8	C2	C3	C4	0.6°	0.6°
C2	C8	C6	H8	180.0°	179.9°
C2	C8	C6	C5	0.0°	0.0°
C2	C8	C6	C7	179.8°	180.0°
C8	C2	N	H12	8.9°	146.3°
C8	C2	C3	H13	179.4°	179.4°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.3°	0.3°
C3	C4	C5	H2	179.7°	179.7°
C8	C6	C5	C4	0.4°	0.0°
C8	C6	C5	C7	179.8°	180.0°
C8	C6	C7	N1	110.6°	89.9°
C8	C6	C5	H2	179.6°	180.0°
C8	C6	C7	H6	9.3°	30.0°
C8	C6	C7	H7	129.6°	150.0°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	179.4°	180.0°
C5	C4	C3	H13	179.8°	179.4°
C5	C6	C7	N1	69.2°	90.1°
C6	C5	C4	H1	179.7°	179.9°
C5	C6	C7	H6	170.9°	150.0°
C5	C6	C7	H7	50.6°	30.0°
C5	C6	C8	H8	180.0°	179.9°
C6	C7	N1	H6	119.8°	119.9°
C6	C7	N1	H7	119.8°	120.1°
C7	C6	C5	H2	0.6°	0.0°
C6	C7	N1	H3	180.0°	180.0°
C6	C7	N1	H4	60.0°	56.1°
C6	C7	H6	H7	120.6°	120.0°
C7	C6	C8	H8	0.2°	0.1°
C7	N1	H3	H4	120.0°	123.9°
N1	C7	H6	H7	120.6°	120.0°
H1	C4	C5	H2	0.3°	0.0°
H1	C4	C3	H13	0.2°	0.2°
H3	N1	C7	H6	60.2°	60.1°
H3	N1	C7	H7	60.2°	60.0°
H4	N1	C7	H6	179.8°	176.1°
H4	N1	C7	H7	59.8°	63.9°
H9	C	H10	H11	119.9°	120.0°

226707

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